- InChI
- InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3
- InChI Key
- WLIWIUNEJRETFX-UHFFFAOYSA-N
- Formula
- C12H17NO
- SMILES
- CCCC(NC)C(=O)c1ccccc1
- Molecular Weight1
- 191.27
- CAS
- 879722-57-3
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 120.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -118.87 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.38 | kJ/mol | Joback Calculated Property |
| log10WS | -3.11 | Crippen Calculated Property | |
| logPoct/wat | 2.257 | Crippen Calculated Property | |
| McVol | 167.730 | ml/mol | McGowan Calculated Property |
| Pc | 2616.41 | kPa | Joback Calculated Property |
| Inp | [1508.40; 1508.40] |
|
|
| Inp | 1508.40 | NIST | |
| Inp | 1508.40 | NIST | |
| Tboil | 604.24 | K | Joback Calculated Property |
| Tc | 816.64 | K | Joback Calculated Property |
| Tfus | 339.01 | K | Joback Calculated Property |
| Vc | 0.634 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [420.45; 500.11] | J/mol×K | [604.24; 816.64] |
|
| Cp,gas | 420.45 | J/mol×K | 604.24 | Joback Calculated Property |
| Cp,gas | 436.03 | J/mol×K | 639.64 | Joback Calculated Property |
| Cp,gas | 450.64 | J/mol×K | 675.04 | Joback Calculated Property |
| Cp,gas | 464.30 | J/mol×K | 710.44 | Joback Calculated Property |
| Cp,gas | 477.08 | J/mol×K | 745.84 | Joback Calculated Property |
| Cp,gas | 489.00 | J/mol×K | 781.24 | Joback Calculated Property |
| Cp,gas | 500.11 | J/mol×K | 816.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentedrone.
Sources
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